On Tue, Sep 24, 2019, MYRIAN TORRES RICO wrote:
>
>The script is:
>
>
>srun pmemd.MPI -O -i ./tar/TAR.in -p ./leap/smp-191-ptn4rig.top -c
>./pcte/smp-191-ptn4rig_pcon.rst -r ./tar/smp-191-ptn4rig_tar.rst -o
>./tar/smp-191-ptn4rig_tar.out -inf ./tar/smp-191-ptn4rig_tar.info -e
>./tar/smp-191-ptn4rig_tar.enr -x ./tar/smp-191-ptn4rig_tar.mdcrd -ref
>./tar/smp-191-ptn4rig_pcon.rst
>
> DISANG=./restraints.in
Are you sure this should not be something like
DISANG=./tar/restraints.in?
> Warning: Error opening "Old" file from subroutine OPNMRG
> File = ./restraints.in
For whatever reason, the program cannot find this file: you need to play
around to find out why. I notice that all your other files are in
subdirectories, hence my guess (it is only that) that the restraints.in
file may be in some subdirectory as well.
....dac
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Received on Tue Sep 24 2019 - 05:30:02 PDT
